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ASINEX-ZINC02466226

 MMsINC code: MMs00272007
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C(CC)CC
InChI:   InChI=1/C20H26N2/c1-4-16(5-2)21-14-15-11-12-20-18(13-15)17-9-7-8-10-19(17)22(20)6-3/h7-13,16,21H,4-6,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.51675  SlogP: 4.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720977  Sterimol/B1: 2.64324  Sterimol/B2: 3.91776  Sterimol/B3: 4.82997
  Sterimol/B4: 6.44084  Sterimol/L: 16.2435 
 
 Surface and Volume Properties
  Accessible surface: 595.635  Positive charged surface: 401.832  Negative charged surface: 183.463  Volume: 329.625
  Hydrophobic surface: 518.041  Hydrophilic surface: 77.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00272008
ASINEX-ZINC02466226